Binder profile

CHEMBL6051977

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1523 — xanthine dehydrogenase

Via homolog UniProt P47989 C16H16F3NO3Se

pchembl 8.51

Mol. weight 406.26 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6051977
UniProt (similar protein): P47989
pchembl: 8.510
Target protein: PA1523

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 406.26 Da

LogP (Crippen) 3.87

H-bond donors 1

H-bond acceptors 3

TPSA 59.42 Å²

Rotatable bonds 5

Aromatic rings 2 / 2

Heavy atoms 24

Fraction sp³ C 0.38

Formula C16H16F3NO3Se

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 406.3
LogP ≤ 5 3.87
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 59.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1nc(-c2ccc(OCC(C)C)c(C(F)(F)F)c2)[se]c1C(=O)O

InChI

InChI=1S/C16H16F3NO3Se/c1-8(2)7-23-12-5-4-10(6-11(12)16(17,18)19)14-20-9(3)13(24-14)15(21)22/h4-6,8H,7H2,1-3H3,(H,21,22)

InChIKey

XXYPCAUGDJXHHD-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Activity: 699608
Curation: pdb_similarity_tanimoto
Binding sites: PF01315' 'PF02738' 'PF20256

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL6051977 →
UniProt UniProt P47989 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6051977”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1523.

PDB 20

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)